3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.8090 1.7071 -0.2986 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 2.9064 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4205 1.7437 -1.6956 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 -2.5357 -0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4617 -1.9330 0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4083 1.0269 -0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5805 0.9276 0.6326 N 0 0 2 0 0 0 0 0 0 0 0 0
1.9580 0.3137 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 1.4336 -0.3737 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 0.5129 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 -0.8345 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -0.4089 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -1.2338 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 0.9275 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 1.0811 2.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -1.7834 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1376 -0.7728 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4220 -0.0339 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 -1.3858 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 0.3309 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 -0.7909 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4625 -0.2996 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8003 -0.8989 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 1.9777 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5732 0.6145 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 0.6189 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 2.1424 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 -2.8470 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4646 0.2677 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8676 -2.1352 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 1.2201 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -2.7224 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -1.8127 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3299 -0.7880 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 -0.4140 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7416 -1.9668 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 31 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
18 19 2 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
4.2 InChl
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
4.3 InChlKey
YYUAYBYLJSNDCX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
